ChemSpider 2D Image | 3-(2-(4-(4-Fluorobenzoyl)-1-piperidinyl)ethyl)-2,3-dihydro-2-thioxo-4(1H)-quinazolinone | C22H22FN3O2S

3-(2-(4-(4-Fluorobenzoyl)-1-piperidinyl)ethyl)-2,3-dihydro-2-thioxo-4(1H)-quinazolinone

  • Molecular FormulaC22H22FN3O2S
  • Average mass411.492 Da
  • Monoisotopic mass411.141663 Da
  • ChemSpider ID2298299

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

278-422-1 [EINECS]
3-(2-(4-(4-Fluorobenzoyl)-1-piperidinyl)ethyl)-2,3-dihydro-2-thioxo-4(1H)-quinazolinone
3-{2-[4-(4-Fluorbenzoyl)-1-piperidinyl]ethyl}-2-thioxo-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
3-{2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl}-2-thioxo-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
3-{2-[4-(4-Fluorobenzoyl)-1-pipéridinyl]éthyl}-2-thioxo-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
3-{2-[4-(4-Fluorobenzoyl)piperidin-1-yl]ethyl}-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
4(1H)-Quinazolinone, 3-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]ethyl]-2,3-dihydro-2-thioxo- [ACD/Index Name]
76330-71-7 [RN]
3-(2-(4-(4-Fluorbenzoyl)piperidino)ethyl)-1,2,3,4-tetrahydro-2-thioxo-4-chinazolinon
3-(2-(4-(4-fluorobenzoyl)piperidin-1-yl)ethyl)-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C11734 [DBID]
NCGC00025302-01 [DBID]
Tocris-1809 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 580.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 304.7±32.9 °C
Index of Refraction: 1.674
Molar Refractivity: 112.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.55
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 34.35
ACD/KOC (pH 7.4): 315.56
Polar Surface Area: 85 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 67.9±5.0 dyne/cm
Molar Volume: 299.8±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-013  (Modified Grain method)
    Subcooled liquid VP: 4.88E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.308
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2539 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.88E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.533E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -14.619  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0365
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4972  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3681  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0474
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9185
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.51E-009 Pa (4.88E-011 mm Hg)
  Log Koa (Koawin est  ): 17.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  461 
       Octanol/air (Koa) model:  1.86E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.0374 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.755 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1815
      Log Koc:  3.259 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.967 (BCF = 9.266)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  5.88E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.02E+013  hours   (8.416E+011 days)
    Half-Life from Model Lake : 2.203E+014  hours   (9.181E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.7e-006        1.51         1000       
   Water     5.53            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  0.31            3.89e+004    0          
     Persistence Time: 7.15e+003 hr




                    

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